ACCESSION: MSBNK-ACES_SU-AS000173
RECORD_TITLE: Dehydrocostus lactone; LC-ESI-QFT; MS2; CE: Ramp 20%-70% (nominal); R=30000; [M+H]+
DATE: 2022.08.15
AUTHORS: ACESx, Jonathan W. Martin Group
LICENSE: CC BY
COPYRIGHT: Stockholm University, ACESx, Jonathan W. Martin Group (C) 2022
COMMENT: CONFIDENCE Standard Compound (Level 1)

CH$NAME: Dehydrocostus lactone
CH$NAME: (3aS,6aR,9aR,9bS)-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CH$COMPOUND_CLASS: Terpenes; Sesquiterpenes
CH$FORMULA: C₁₅H₁₈O₂
CH$EXACT_MASS: 230.1307
CH$SMILES: C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1CCC3=C)OC(=O)C2=C
CH$IUPAC: InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2/t11-,12-,13-,14-/m0/s1

AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20%-70% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters; Acquity UPLC BEH C18, 2.1 x 100 mm, 1.7 um, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 98/2 at 4.2 min, 0/100 at 22 min, 0/100 at 25 min, 98/2 at 25.1 min, 98/2 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.45mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.281900
AC$CHROMATOGRAPHY: UOA_RTI 689.6700
AC$CHROMATOGRAPHY: SOLVENT A 1 mM ammonium fluoride in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH
AC$CHROMATOGRAPHY: COMMENT Coupled to online-solid-phase-extraction with Oasis® HLB (80 Å, 15 um, 2.1 x 20 mm, Waters) with a flow gradient of 98/2 at 0 min, 98/2 at 2.2 min, 0/0 at 4.2 min, 98/5 at 25.1 min, 98/2 at 30 with a flow rate of 0.5 mL/min

MS$FOCUSED_ION: BASE_PEAK NA
MS$FOCUSED_ION: PRECURSOR_M/Z NA
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-001r-1930000000-bb12d7c5d519d0ad43d8
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  55.0545 12348160 30
  67.05414 9153024 22
  79.05881 21092864 51
  81.07719 38753280 94
  91.05443 53677568 130
  93.07413 20015360 48
  95.08957 12918784 31
  103.05669 8505344 21
  105.0702 65431296 158
  107.08629 9508096 23
  115.05429 9524736 23
  117.06985 29103360 70
  119.08527 32085504 77
  128.06158 48191488 116
  129.0697 66357504 160
  130.07761 14115840 34
  131.08549 74707200 180
  141.06996 12289536 30
  142.07732 27740672 67
  143.08539 87673856 212
  144.09308 8933632 22
  145.10114 53347840 129
  147.07979 11017216 27
  151.07471 10525696 25
  155.08549 31071232 75
  156.0932 13312000 32
  157.06424 28703232 69
  157.10123 45719552 110
  159.11638 27605248 67
  165.06995 17970944 43
  170.10864 8523008 21
  171.08018 18414080 44
  175.075 31023616 75
  180.09361 10053888 24
  185.13254 250638080 605
  187.14777 35136256 85
  189.09134 15956480 39
  195.11678 82203904 198
  203.14304 13568768 33
  213.12769 72433408 175
  231.1373 413766400 999
//